(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide

C26H30ClN3O — CID 124649410

About (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide

(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide (PubChem CID 124649410) has the molecular formula C26H30ClN3O and a molecular weight of 436.00 g/mol. Its IUPAC name is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
• PubChem CID: 124649410
• Molecular Formula: C26H30ClN3O
• Molecular Weight: 436.00 g/mol
• Exact Mass: 435.21
• IUPAC Name: (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
• SMILES: CCN1c2cc(C)c(/C=C(/C#N)C(=O)Nc3cccc(Cl)c3C)cc2[C@H](C)CC1(C)C
• InChI: InChI=1S/C26H30ClN3O/c1-7-30-24-11-16(2)19(13-21(24)17(3)14-26(30,5)6)12-20(15-28)25(31)29-23-10-8-9-22(27)18(23)4/h8-13,17H,7,14H2,1-6H3,(H,29,31)/b20-12-/t17-/m1/s1
• InChIKey: ODSSVYPWHTUBNQ-SYERDGIWSA-N
• XLogP: 6.61
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.00
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide?

The IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide (CID 124649410) is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide.

What is the SMILES notation for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide?

The canonical SMILES for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide is CCN1c2cc(C)c(/C=C(/C#N)C(=O)Nc3cccc(Cl)c3C)cc2[C@H](C)CC1(C)C.

What is the InChIKey of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide?

The InChIKey is ODSSVYPWHTUBNQ-SYERDGIWSA-N. The full InChI is InChI=1S/C26H30ClN3O/c1-7-30-24-11-16(2)19(13-21(24)17(3)14-26(30,5)6)12-20(15-28)25(31)29-23-10-8-9-22(27)18(23)4/h8-13,17H,7,14H2,1-6H3,(H,29,31)/b20-12-/t17-/m1/s1.

What are the key properties of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide?

(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide has a molecular weight of 436.00 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 124649410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).